1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea

C27H30ClF3N4O4 — CID 46103317

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C27H30ClF3N4O4/c28-21-7-6-20(27(29,30)31)17-22(21)32-26(38)33-23(16-18-4-2-1-3-5-18)25(37)34-10-8-19(9-11-34)24(36)35-12-14-39-15-13-35/h1-7,17,19,23H,8-16H2,(H2,32,33,38)/t23-/m0/s1
InChIKeyJAIANSYSUMJQGS-QHCPKHFHSA-N
MW567.01 g/mol
LogP4.19
Rot. Bonds6

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea (PubChem CID 46103317) has the molecular formula C27H30ClF3N4O4 and a molecular weight of 567.01 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
PubChem CID46103317
Molecular FormulaC27H30ClF3N4O4
Molecular Weight567.01 g/mol
Exact Mass566.19
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C27H30ClF3N4O4/c28-21-7-6-20(27(29,30)31)17-22(21)32-26(38)33-23(16-18-4-2-1-3-5-18)25(37)34-10-8-19(9-11-34)24(36)35-12-14-39-15-13-35/h1-7,17,19,23H,8-16H2,(H2,32,33,38)/t23-/m0/s1
InChIKeyJAIANSYSUMJQGS-QHCPKHFHSA-N
XLogP4.19
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.01
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
CID 46103273
(2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid
CID 80756053
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]acetamide
CID 166602037
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-phenylpiperidine-4-carboxamide
CID 17152284
N-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 110347212
N-[(2S)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,2-diphenylacetamide
CID 40927553
1-(2-bromophenyl)-3-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)urea
CID 42703097
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(2,3,4-trifluorophenyl)urea;methyl (2R)-2-[[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]carbamoylamino]-3-phenylpropanoate
CID 158076220
3,4-difluoro-N-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]benzamide
CID 110347258
2,6-dichloro-N-[(2R)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 34320418
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea
CID 17087713
2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 42889908

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea (CID 46103317) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea is O=C(Nc1cc(C(F)(F)F)ccc1Cl)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N2CCOCC2)CC1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea?
The InChIKey is JAIANSYSUMJQGS-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30ClF3N4O4/c28-21-7-6-20(27(29,30)31)17-22(21)32-26(38)33-23(16-18-4-2-1-3-5-18)25(37)34-10-8-19(9-11-34)24(36)35-12-14-39-15-13-35/h1-7,17,19,23H,8-16H2,(H2,32,33,38)/t23-/m0/s1.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea has a molecular weight of 567.01 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea is sourced from PubChem (CID 46103317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).